1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate

C13H21NO5 — CID 16753421

IUPAC1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C13H21NO5/c1-6-18-10(16)13(5)8-14(7-9(13)15)11(17)19-12(2,3)4/h6-8H2,1-5H3
InChIKeyYDASEKAEWNKGEJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.38
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 16753421) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate
PubChem CID16753421
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C13H21NO5/c1-6-18-10(16)13(5)8-14(7-9(13)15)11(17)19-12(2,3)4/h6-8H2,1-5H3
InChIKeyYDASEKAEWNKGEJ-UHFFFAOYSA-N
XLogP1.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1,3-dimethyl-2-oxo-3-pyrrolidinecarboxylate
CID 268110
1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 10868942
Ethyl 1-ethyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219264
Ethyl 1-Boc-3-pyrrolidinecarboxylate
CID 4192972
Methyl 1-tert-butyloxycarbonyl-4-oxopyrrolidine-3-carboxylate
CID 15815995
1-((Tert-butoxy)carbonyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 57685743
1-[(Tert-butoxy)carbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 59569555
1-Tert-butyl 3-methyl 3-formylpyrrolidine-1,3-dicarboxylate
CID 137951919
Ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219269
Ethyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219263
Diethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 276314
1-Tert-butyl 3-ethyl 5,5-dimethyl-4-oxopyrrolidine-1,3-dicarboxylate
CID 121552339

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate (CID 16753421) is 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate is CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is YDASEKAEWNKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-6-18-10(16)13(5)8-14(7-9(13)15)11(17)19-12(2,3)4/h6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-methyl-4-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 16753421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).